GENERAL INFO

Title: 000069317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1337.08932207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9058 -0.2851 -0.3066 0.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2167 -110.0187 -108.4687 5.9844 5.3019 -0.8489

JOB |

Energies

Energy Value Units
SCF Done: -1337.08929468 Eh
Zero-point correction 0.235748 Eh
Thermal correction to Energy 0.250534 Eh
Thermal correction to Enthalpy 0.251478 Eh
Thermal correction to Gibbs Free Energy 0.189448 Eh
Sum of electronic and zero-point Energies -1336.853546 Eh
Sum of electronic and thermal Energies -1336.838761 Eh
Sum of electronic and thermal Enthalpies -1336.837817 Eh
Sum of electronic and thermal Free Energies -1336.899846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8944 -0.4419 -0.0213 0.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6664 -109.4847 -108.5591 -8.4516 -1.1655 -0.9196

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